N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide

C34H35ClF2N8O3S — CID 176946523

About N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide

N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide (PubChem CID 176946523) has the molecular formula C34H35ClF2N8O3S and a molecular weight of 709.22 g/mol. Its IUPAC name is N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide
• PubChem CID: 176946523
• Molecular Formula: C34H35ClF2N8O3S
• Molecular Weight: 709.22 g/mol
• Exact Mass: 708.22
• IUPAC Name: N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide
• SMILES: CC(C)N(C(=O)n1cnc(C2CC2)n1)C1CCN(CN2CCCOc3c(cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c3Cl)C2=O)CC1
• InChI: InChI=1S/C34H35ClF2N8O3S/c1-18(2)45(34(47)44-16-40-32(41-44)19-4-5-19)20-8-11-42(12-9-20)17-43-10-3-13-48-29-22(33(43)46)14-25(37)27(28(29)35)21-6-7-24(36)30-26(21)23(15-38)31(39)49-30/h6-7,14,16,18-20H,3-5,8-13,17,39H2,1-2H3
• InChIKey: JIFVAFCDYNXDLN-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 133.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.22
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide?

The IUPAC name of N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide (CID 176946523) is N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide.

What is the SMILES notation for N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide?

The canonical SMILES for N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide is CC(C)N(C(=O)n1cnc(C2CC2)n1)C1CCN(CN2CCCOc3c(cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c3Cl)C2=O)CC1.

What is the InChIKey of N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide?

The InChIKey is JIFVAFCDYNXDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF2N8O3S/c1-18(2)45(34(47)44-16-40-32(41-44)19-4-5-19)20-8-11-42(12-9-20)17-43-10-3-13-48-29-22(33(43)46)14-25(37)27(28(29)35)21-6-7-24(36)30-26(21)23(15-38)31(39)49-30/h6-7,14,16,18-20H,3-5,8-13,17,39H2,1-2H3.

What are the key properties of N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide?

N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide has a molecular weight of 709.22 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 176946523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).